N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

C21H30N4O3S2 — CID 55659009

IUPACN-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCC1CCN(C(CNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)C(C)C)CC1
InChIInChI=1S/C21H30N4O3S2/c1-14(2)18(24-8-6-15(3)7-9-24)13-22-20(26)16-4-5-17-19(12-16)29-21-23-30(27,28)11-10-25(17)21/h4-5,12,14-15,18H,6-11,13H2,1-3H3,(H,22,26)
InChIKeyNNZGSPNBDHLQOH-UHFFFAOYSA-N
MW450.63 g/mol
LogP2.78
Rot. Bonds5

About N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide

N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (PubChem CID 55659009) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
PubChem CID55659009
Molecular FormulaC21H30N4O3S2
Molecular Weight450.63 g/mol
Exact Mass450.18
IUPAC NameN-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
SMILESCC1CCN(C(CNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)C(C)C)CC1
InChIInChI=1S/C21H30N4O3S2/c1-14(2)18(24-8-6-15(3)7-9-24)13-22-20(26)16-4-5-17-19(12-16)29-21-23-30(27,28)11-10-25(17)21/h4-5,12,14-15,18H,6-11,13H2,1-3H3,(H,22,26)
InChIKeyNNZGSPNBDHLQOH-UHFFFAOYSA-N
XLogP2.78
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutan-2-yl)-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 17408899
[2-(2-methylpropylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603670
N-[3-(butan-2-ylamino)-3-oxopropyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55948039
N-[2-(tert-butylamino)-2-oxoethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 51213611
3-amino-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]benzamide
CID 119849842
N-[(2-methoxyphenyl)methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 7551248
2,2-dioxo-N-phenyl-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 8713711
N-[[4-(methylsulfamoyl)phenyl]methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55586624
N-[1-(2,5-dimethylphenyl)ethyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55337707
[2-(dimethylamino)-2-oxoethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603652
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide
CID 55518216
(4-propan-2-ylphenyl)methyl 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 7603720

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The IUPAC name of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide (CID 55659009) is N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide.
What is the SMILES notation for N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The canonical SMILES for N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is CC1CCN(C(CNC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)C(C)C)CC1.
What is the InChIKey of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
The InChIKey is NNZGSPNBDHLQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-14(2)18(24-8-6-15(3)7-9-24)13-22-20(26)16-4-5-17-19(12-16)29-21-23-30(27,28)11-10-25(17)21/h4-5,12,14-15,18H,6-11,13H2,1-3H3,(H,22,26).
What are the key properties of N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide?
N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxamide is sourced from PubChem (CID 55659009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).